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	hartrees
Energy at 0K	-192.868929
Energy at 298.15K	-192.874928
HF Energy	-192.868929
Nuclear repulsion energy	118.927940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3205	3063	4.83	68.57	0.62	0.77
2	A	3141	3003	0.00	10.03	0.75	0.86
3	A	3071	2936	5.64	218.51	0.01	0.02
4	A	1767	1689	122.56	4.50	0.42	0.59
5	A	1511	1444	34.83	35.28	0.73	0.84
6	A	1511	1444	1.08	35.42	0.75	0.86
7	A	1440	1376	27.80	4.04	0.67	0.80
8	A	1116	1067	0.01	4.86	0.58	0.73
9	A	930	889	0.00	4.03	0.75	0.86
10	A	820	784	0.22	10.94	0.15	0.27
11	A	388	371	1.53	0.44	0.54	0.70
12	A	58	56	0.00	0.12	0.75	0.86
13	B	3203	3062	10.00	54.89	0.75	0.86
14	B	3148	3009	15.99	108.84	0.75	0.86
15	B	3066	2931	1.01	0.88	0.75	0.86
16	B	1531	1464	34.13	0.38	0.75	0.86
17	B	1504	1437	1.72	1.90	0.75	0.86
18	B	1435	1371	74.52	7.23	0.75	0.86
19	B	1293	1236	85.86	0.05	0.75	0.86
20	B	1154	1103	7.43	0.05	0.75	0.86
21	B	938	897	2.28	3.12	0.75	0.86
22	B	537	514	15.10	2.37	0.75	0.86
23	B	501	479	0.02	1.42	0.75	0.86
24	B	138	132	0.26	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.173
O2	0.000	0.000	1.411
C3	0.000	1.284	-0.616
C4	0.000	-1.284	-0.616
H5	-0.001	2.137	0.065
H6	0.001	-2.137	0.065
H7	0.882	1.338	-1.265
H8	-0.881	1.337	-1.267
H9	-0.882	-1.338	-1.265
H10	0.881	-1.337	-1.267

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2379	1.5068	1.5068	2.1395	2.1395	2.1529	2.1531	2.1529	2.1531
O2	1.2379		2.3989	2.3989	2.5251	2.5251	3.1188	3.1197	3.1188	3.1197
C3	1.5068	2.3989		2.5685	1.0909	3.4881	1.0967	1.0967	2.8419	2.8409
C4	1.5068	2.3989	2.5685		3.4881	1.0909	2.8419	2.8409	1.0967	1.0967
H5	2.1395	2.5251	1.0909	3.4881		4.2735	1.7853	1.7853	3.8235	3.8235
H6	2.1395	2.5251	3.4881	1.0909	4.2735		3.8235	3.8235	1.7853	1.7853
H7	2.1529	3.1188	1.0967	2.8419	1.7853	3.8235		1.7629	3.2055	2.6751
H8	2.1531	3.1197	1.0967	2.8409	1.7853	3.8235	1.7629		2.6751	3.2020
H9	2.1529	3.1188	2.8419	1.0967	3.8235	1.7853	3.2055	2.6751		1.7629
H10	2.1531	3.1197	2.8409	1.0967	3.8235	1.7853	2.6751	3.2020	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.853	C1	C3	H7	110.582
C1	C3	H8	110.593	C1	C4	H6	109.853
C1	C4	H9	110.582	C1	C4	H10	110.593
O2	C1	C3	121.541	O2	C1	C4	121.541
C3	C1	C4	116.918	H5	C3	H7	109.387
H5	C3	H8	109.396	H6	C4	H9	109.387
H6	C4	H10	109.396	H7	C3	H8	106.976
H9	C4	H10	106.976

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.367
2	O	-0.416
3	C	-0.564
4	C	-0.564
5	H	0.207
6	H	0.207
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191

<r²>	82.115
(<r²>)^1/2	9.062

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)